Related papers: Synchronized molecular-dynamics simulation for the…
The synchronized molecular dynamics simulation via macroscopic heat and momentum transfer is proposed for the non-isothermal flow behaviors of complex fluids. In this method, the molecular dynamics simulations are assigned to small fluid…
The flow behaviors of polymer melt composed of short chains with ten beads between parallel plates are simulated by using a hybrid method of molecular dynamics and computational fluid dynamics. Three problems are solved: creep motion under…
Polymer blends consisting of two or more polymers are important for a wide variety of industries and processes, but, the precise mechanism of their thermomechanical behaviour is incompletely understood. In order to understand clearly, it is…
Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…
Thermal conduction in polymer nanocomposites depends on several parameters including the thermal conductivity and geometrical features of the nanoparticles, the particle loading, their degree of dispersion and formation of a percolating…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
Surface tension-driven flow techniques have recently emerged as an efficient means of shedding light into the rheology of thin polymer films. Motivated by experimental and theoretical approaches in films bearing a varying surface…
We perform molecular dynamics simulations of an idealized polymer melt surrounding a nanoscopic filler particle to probe the effects of a filler on the local melt structure and dynamics. We show that the glass transition temperature $T_g$…
We successfully extend a multiscale simulation (MSS) method to nonisothermal well-entangled polymer melt flows between two coaxial cylinders. In the multiscale simulation, the macroscopic flow system is connected to a number of microscopic…
We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…
We present results of molecular dynamics (MD) simulations for a non-entangled polymer melt confined between two completely smooth and repulsive walls, interacting with inner particles via the potential $U_{\rm wall}\myeq (\sigma/z)^9$,…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
The time-dependent response of polystyrene and poly(methyl methacrylate) is studied in isothermal long-term shear creep tests at small strains and various temperatures in the vicinity of the glass transition point. A micromechanical model…
In this paper, thermal conductivity measurement of liquids and nanofluids is numerically investigated by the steady state method. In which, it is required to omit the natural convection effects on the inaccuracy of measurement for heat lost…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
Understanding interfacial heat transfer between polymers and water is crucial for the design of biomaterials, drug delivery platforms, and nanofluidic systems. In this study, we employed all atom molecular dynamics (MD) simulations to…
Many thermo-mechanical processes, such as thermal expansion and stress relaxation, originate at the atomistic scale. We develop a sequential multiscale approach to study thermally stressed superelastic polyimide to explore these effects.…
This study focuses on comparing the individual polymer chain dynamics in an entangled polymeric liquid under different shear and extension rates. Polymer chains under various shear rates and extension rates were simulated using a…
Motivated by recent experimental studies probing i) the existence of a mobile layer at the free surface of glasses, and ii) the capillary leveling of polymer nanofilms, we study the evolution of square-wave patterns at the free surface of a…
Multiparticle collision dynamics is a modern coarse-grained simulation technique to treat the hydrodynamics of Newtonian fluids by solving the Navier-Stokes equations. Naturally, it also includes thermal noise. Initially it has been applied…